Ochratoxin A

CAS Registry Number®

303-47-9
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CAS Name

Ochratoxin A

Molecular Formula

C20H18ClNO6

Molecular Mass

403.81

Cite this Page

Ochratoxin A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=303-47-9 (retrieved 2024-04-18) (CAS RN: 303-47-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    169 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1

InChIKey

InChIKey=RWQKHEORZBHNRI-BMIGLBTASA-N

SMILES

ClC1=C2C(=C(O)C(C(N[C@@H](CC3=CC=CC=C3)C(O)=O)=O)=C1)C(=O)O[C@H](C)C2

Canonical SMILES

O=C1OC(C)CC2=C(Cl)C=C(C(=O)NC(C(=O)O)CC=3C=CC=CC3)C(O)=C12

Other Names for this Substance

  • L-Phenylalanine, N-[[(3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-
  • Alanine, N-[(5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-3-phenyl-, (-)-
  • Ochratoxin A
  • L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, (R)-
  • N-[[(3R)-5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-L-phenylalanine

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Deleted or Replaced CAS Registry Numbers

19850-84-1, 26153-09-3

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